List of works - Nikolas Kaltsoyannis

A generic one-pot route to acyclic two-coordinate silylenes from silicon(IV) precursors: synthesis and structural characterization of a silylsilylene

scientific article published on 20 November 2012

A mystery solved? Photoelectron spectroscopic and quantum chemical studies of the ion states of CeCp3(+).

scientific article published on 23 June 2009

A stable two-coordinate acyclic silylene

scientific article published on 06 April 2012

A structural and theoretical investigation of equatorial cis and trans uranyl phosphinimine and uranyl phosphine oxide complexes UO2Cl2(Cy3PNH)2 and UO2Cl2(Cy3PO)2

scientific article published on 17 May 2007

An ab initio study of the electronic structure of BCl3(2+) and its decomposition pathways

scientific article published on 13 February 2006

Are metal alkoxides linear owing to electrostatic repulsion?

scientific article published on 01 October 2002

Are the ground states of the later actinocenes multiconfigurational? All-electron spin-orbit coupled CASPT2 calculations on An(eta(8)-C8H8)2 (An = Th, U, Pu, Cm).

scientific article

Back-bonding between an electron-poor, high-oxidation-state metal and poor π-acceptor ligand in a uranium(V)-dinitrogen complex

scientific article published on 19 August 2019

Bond-forming reactions of dications with molecules: a computational and experimental study of the mechanisms for the formation of HCF2+ from CF3(2+) and H2

scientific article published on 01 March 2006

Characterizing pressure-induced uranium C-H agostic bonds

scientific article published on 16 April 2015

Computational analysis of M–O covalency in M(OC6H5)4 (M = Ti, Zr, Hf, Ce, Th, U)

scientific article published on 01 February 2019

Computational investigation of the speciation of uranyl gluconate complexes in aqueous solution.

scientific article

Computational study of An-X bonding (An = Th, U; X = p-block-based ligands) in pyrrolic macrocycle-supported complexes from the quantum theory of atoms in molecules and bond energy decomposition analysis.

scientific article published on 19 December 2016

Computational study of H2 binding to MH3 (M = Ti, V, or Cr)

scientific article published on 01 April 2019

Computational study of analogues of the uranyl ion containing the -N=U=N- unit: density functional theory calculations on UO2(2+), UON+, UN2, UO(NPH3)3+, U(NPH3)2(4+), [UCl4[NPR3]2] (R = H, Me), and [UOCl4[NP(C6H5)3]]

scientific article published on 01 December 2000

Computational study of silica-supported transition metal fragments for Kubas-type hydrogen storage

scientific article published on 15 November 2010

Covalency in Ce(IV) and U(IV) halide and N-heterocyclic carbene bonds

scientific article published on August 2010

Covalency in the f element-chalcogen bond. computational studies of M[N(EPR2)2]3 (M = La, Ce, Pr, Pm, Eu, U, Np, Pu, Am, Cm; E = O, S, Se, Te; R = H, (i)Pr, Ph)

scientific article published on 26 July 2008

Density Functional Theory-Based Prediction of Some Aqueous-Phase Chemistry of Superheavy Element 111. Roentgenium(I) Is the ‘Softest' Metal Ion

Density functional theory investigation of the geometric and electronic structures of [UO2(H2O)m(OH)n](2 - n) (n + m = 5)

scientific article published on 16 March 2006

Do QTAIM metrics correlate with the strength of heavy element-ligand bonds?

scientific article

Does Covalency Increase or Decrease across the Actinide Series? Implications for Minor Actinide Partitioning ⬇️

scientific article published on 05 June 2012

Does covalency really increase across the 5f series? A comparison of molecular orbital, natural population, spin and electron density analyses of AnCp3 (An = Th-Cm; Cp = η(5)-C5H5)

scientific article published on 15 November 2010

Electron localization in a mixed-valence diniobium benzene complex.

scientific article published on 11 November 2014

Emergence of the structure-directing role of f-orbital overlap-driven covalency

scientific article published in Nature Communications

Energy decomposition analysis of metal-metal bonding in [M2X8]2- (X=Cl, br) complexes of 5f (U, Np, Pu), 5d (W, Re, Os), and 4d (Mo, Tc, Ru) elements

scientific article published on 24 March 2007

Energy-Degeneracy-Driven Covalency in Actinide Bonding

scientific article published on 12 December 2018

Expanding metallaborane chemistry: an octahedral BH6moiety supported through M–H–B bridges

Formation of a U(VI)-Persulfide Complex during Environmentally Relevant Sulfidation of Iron (Oxyhydr)oxides

scientific article published on 16 December 2019

Group 3 and lanthanide boryl compounds: syntheses, structures, and bonding analyses of Sc-B, Y-B, and Lu-B σ-coordinated NHC analogues

scientific article published on 23 February 2011

Heterobimetallic complexes containing Ca-Fe or Yb-Fe bonds: synthesis and molecular and electronic structures of [M{CpFe(CO)2}2(THF)3]2 (M = Ca or Yb)

scientific article published on 12 September 2011

High Spin Ground States in Matryoshka Actinide Nanoclusters: A Computational Study

scientific article published on 28 November 2017

Hole localization in [AlO4]0 defects in silica materials

scientific article published on 01 April 2005

Identification of a new electron-transfer relaxation pathway in photoexcited pyrrole dimers.

scientific article published on 21 April 2016

Inter- and intramolecular reactions of 1-deoxy-1-thio-1,6-anhydrosugars with α-diazoesters: synthesis of the tagetitoxin core by photochemical ylide rearrangement

scientific article published on 01 November 2012

Ionic adsorption on the brucite (0001) surface: A periodic electrostatic embedded cluster method study.

scientific article published in November 2016

Is cerocene really a Ce(III) compound? All-electron spin-orbit coupled CASPT2 calculations on M(eta(8)-C8H8)2 (M = Th, Pa, Ce)

scientific article published on 01 March 2009

Is gluconate a good model for isosaccharinate in uranyl(vi) chemistry? A DFT study ⬇️

scientific article published on March 13, 2012

Metal-metal bonding in molecular actinide compounds: electronic structure of [M2X8](2-) (M = U, Np, Pu; X = Cl, Br, I) complexes and comparison with d-block analogues

scientific article published on 31 October 2006

Molecular Structures of Two Metal Tetrakis(tetrahydroborates), Zr(BH4)4and U(BH4)4: Equilibrium Conformations and Barriers to Internal Rotation of the Triply Bridging BH4Groups

scientific article published on 01 December 2002

Mono(arene) Complexes of Thallium(I) Supported by a Weakly Coordinating Anion

Neptunium(vi) chain and neptunium(vi/v) mixed valence cluster complexes

scientific article published on 19 January 2009

On the paucity of molecular actinide complexes with unsupported metal-metal bonds: a comparative investigation of the electronic structure and metal-metal bonding in U2X6 (X = Cl, F, OH, NH2, CH3) complexes and d-block analogues

scientific article published on 01 August 2006

Organometallic neptunium(III) complexes

scientific article

Photoelectron spectroscopy of Ce(η-C5H5)3 – Accessing two ion states on 4f ionization

scientific article published in December 2006

Planar trimethylenemethane dianion chemistry of lanthanide metallocenes: synthesis, structure, density functional theory analysis, and reactivity of [(C5Me5)2Ln]2[mu-eta3:eta3-C(CH2)(3] Complexes

scientific article

Polarised covalent thorium(IV)- and uranium(IV)-silicon bonds

scientific article published on 21 September 2020

Post Hartree-Fock calculations of pnictogen-uranium bonding in EUF (E = N-Bi)

scientific article published on 01 October 2018

Probing the Nature of Acetylene Bound to the Active Site of a NiNa−Zeolite Y Catalyst by in situ Neutron Scattering

article by John F. C. Turner et al published August 2000 in Journal of Physical Chemistry

Probing the limits of alkaline earth-transition metal bonding: an experimental and computational study

scientific article published on 16 September 2015

Probing the reactivity and electronic structure of a uranium(V) terminal oxo complex.

scientific article published on 23 August 2011

Quantum chemical calculations on a selection of iodine-containing species (IO, OIO, INO3, (IO)2, I2O3, I2O4 and I2O5) of importance in the atmosphere

scientific article published on 31 January 2008

Quantum chemical studies of the hydration of Sr2+ in vacuum and aqueous solution.

scientific article published on 23 March 2011

Quantum chemical topology and natural bond orbital analysis of M-O covalency in M(OC6H5)4 (M = Ti, Zr, Hf, Ce, Th, Pa, U, Np)

scientific article published on 14 July 2020

Recent developments in computational actinide chemistry

scientific article

Seventeen-Coordinate Actinide Helium Complexes

scientific article

Small molecule activation by uranium tris(aryloxides): experimental and computational studies of binding of N2, coupling of CO, and deoxygenation insertion of CO2 under ambient conditions

scientific article published on 17 May 2011

Stable GaX2, InX2 and TlX2 radicals

scientific article

Structure, reactivity, and density functional theory analysis of the six-electron reductant, [(C5Me5)2U]2(mu-eta6:eta6-C6H6), synthesized via a new mode of (C5Me5)3M reactivity

scientific article published in November 2004

Synthesis and reactions of β-diketiminate-supported complexes with Mg-Fe or Yb-Fe bonds

scientific article published on 01 April 2013

Synthesis and spectroscopic and computational characterization of the chalcogenido-substituted analogues of the uranyl ion, [OUE]2+ (E = S, Se).

scientific article published on 27 March 2013

Synthesis, molecular and electronic structure of U(V)(O)[N(SiMe3)2]3.

scientific article published on 13 January 2012

Synthesis, molecular and electronic structure, and reactions of a Zn-Hg-Zn bonded complex

scientific article published on 01 April 2015

Synthesis, structure, and reactivity of uranium(vi) nitrides

scientific article

Systematic investigation of thorium(IV)- and uranium(IV)-ligand bonding in dithiophosphonate, thioselenophosphinate, and diselenophosphonate complexes.

scientific article published on 29 August 2013

Tetravalent metal complexation by Keggin and lacunary phosphomolybdate anions

scientific article published on 03 June 2008

Thallium(I) sandwich, multidecker, and ether complexes stabilized by weakly-coordinating anions: a spectroscopic, structural, and theoretical investigation

scientific article published in January 2007

The Kubas interaction in M(II) (M = Ti, V, Cr) hydrazine-based hydrogen storage materials: a DFT study.

scientific article published on 3 May 2012

The Oxidation State of Ce in the Sandwich Molecule Cerocene

scientific article published in January 1996

The bond-forming reactions of atomic dications with neutral molecules: formation of ArNH+ and ArN+ from collisions of Ar2+ with NH3

scientific article published on 01 March 2004

The coordination of Sr2+ by hydroxide: a density functional theoretical study ⬇️

scientific article published on September 21, 2011

The ditungsten decacarbonyl dianion

scientific article published on 25 June 2020

The importance of second shell effects in the simulation of hydrated Sr²⁺ hydroxide complexes

scientific article published in June 2015

The reaction chemistry of plutonyl(VI) chloride complexes with triphenyl phosphineoxide and triphenyl phosphinimine

scientific article published on October 2010

The shortest Th-Th distance from a new type of quadruple bond

scientific article published on 18 January 2017

The strength of actinide-element bonds from the quantum theory of atoms-in-molecules

scientific article published on 01 February 2015

Thorium(IV) and Uranium(IV) trans-Calix[2]benzene[2]pyrrolide Alkyl and Alkynyl Complexes: Synthesis, Reactivity, and Electronic Structure

scholarly article by Markéta Suvova et al published 16 October 2017 in Organometallics

Thorium-ligand multiple bonds via reductive deprotection of a trityl group

scientific article

Transition metal hydrazide-based hydrogen-storage materials: the first atoms-in-molecules analysis of the Kubas interaction

scientific article published on 03 January 2012

Transuranic Computational Chemistry

scientific article

Trivalent [(C5Me5)2(THF)Ln]2(mu-eta2:eta2-N2) complexes as reducing agents including the reductive homologation of CO to a ketene carboxylate, (mu-eta4-O2C-C=C=O)2-.

scientific article published in November 2006

Uncovering the Origin of Divergence in the CsM(CrO4)2 (M = La, Pr, Nd, Sm, Eu; Am) Family through Examination of the Chemical Bonding in a Molecular Cluster and by Band Structure Analysis.

scientific article published on 10 January 2018

Variable Photon Energy Photoelectron Spectroscopy and Magnetism of YbCp3and LuCp3†

scientific article published on 8 November 2010

Variable photon energy photoelectron spectroscopy of tris-cyclopentadienyl lanthanides

scientific article published in April 2014

List of works by Nikolas Kaltsoyannis

A generic one-pot route to acyclic two-coordinate silylenes from silicon(IV) precursors: synthesis and structural characterization of a silylsilylene

A mystery solved? Photoelectron spectroscopic and quantum chemical studies of the ion states of CeCp3(+).

A stable two-coordinate acyclic silylene

A structural and theoretical investigation of equatorial cis and trans uranyl phosphinimine and uranyl phosphine oxide complexes UO2Cl2(Cy3PNH)2 and UO2Cl2(Cy3PO)2

An ab initio study of the electronic structure of BCl3(2+) and its decomposition pathways

Are metal alkoxides linear owing to electrostatic repulsion?

Are the ground states of the later actinocenes multiconfigurational? All-electron spin-orbit coupled CASPT2 calculations on An(eta(8)-C8H8)2 (An = Th, U, Pu, Cm).

Back-bonding between an electron-poor, high-oxidation-state metal and poor π-acceptor ligand in a uranium(V)-dinitrogen complex

Bond-forming reactions of dications with molecules: a computational and experimental study of the mechanisms for the formation of HCF2+ from CF3(2+) and H2

Characterizing pressure-induced uranium C-H agostic bonds

Computational analysis of M–O covalency in M(OC6H5)4 (M = Ti, Zr, Hf, Ce, Th, U)

Computational investigation of the speciation of uranyl gluconate complexes in aqueous solution.

Computational study of An-X bonding (An = Th, U; X = p-block-based ligands) in pyrrolic macrocycle-supported complexes from the quantum theory of atoms in molecules and bond energy decomposition analysis.

Computational study of H2 binding to MH3 (M = Ti, V, or Cr)

Computational study of analogues of the uranyl ion containing the -N=U=N- unit: density functional theory calculations on UO2(2+), UON+, UN2, UO(NPH3)3+, U(NPH3)2(4+), [UCl4[NPR3]2] (R = H, Me), and [UOCl4[NP(C6H5)3]]

Computational study of silica-supported transition metal fragments for Kubas-type hydrogen storage

Covalency in Ce(IV) and U(IV) halide and N-heterocyclic carbene bonds

Covalency in the f element-chalcogen bond. computational studies of M[N(EPR2)2]3 (M = La, Ce, Pr, Pm, Eu, U, Np, Pu, Am, Cm; E = O, S, Se, Te; R = H, (i)Pr, Ph)

Density Functional Theory-Based Prediction of Some Aqueous-Phase Chemistry of Superheavy Element 111. Roentgenium(I) Is the ‘Softest' Metal Ion

Density functional theory investigation of the geometric and electronic structures of [UO2(H2O)m(OH)n](2 - n) (n + m = 5)

Do QTAIM metrics correlate with the strength of heavy element-ligand bonds?

Does Covalency Increase or Decrease across the Actinide Series? Implications for Minor Actinide Partitioning ⬇️

Does covalency really increase across the 5f series? A comparison of molecular orbital, natural population, spin and electron density analyses of AnCp3 (An = Th-Cm; Cp = η(5)-C5H5)

Electron localization in a mixed-valence diniobium benzene complex.

Emergence of the structure-directing role of f-orbital overlap-driven covalency

Energy decomposition analysis of metal-metal bonding in [M2X8]2- (X=Cl, br) complexes of 5f (U, Np, Pu), 5d (W, Re, Os), and 4d (Mo, Tc, Ru) elements

Energy-Degeneracy-Driven Covalency in Actinide Bonding

Expanding metallaborane chemistry: an octahedral BH6moiety supported through M–H–B bridges

Formation of a U(VI)-Persulfide Complex during Environmentally Relevant Sulfidation of Iron (Oxyhydr)oxides

Group 3 and lanthanide boryl compounds: syntheses, structures, and bonding analyses of Sc-B, Y-B, and Lu-B σ-coordinated NHC analogues

Heterobimetallic complexes containing Ca-Fe or Yb-Fe bonds: synthesis and molecular and electronic structures of [M{CpFe(CO)2}2(THF)3]2 (M = Ca or Yb)

High Spin Ground States in Matryoshka Actinide Nanoclusters: A Computational Study

Hole localization in [AlO4]0 defects in silica materials

Identification of a new electron-transfer relaxation pathway in photoexcited pyrrole dimers.

Inter- and intramolecular reactions of 1-deoxy-1-thio-1,6-anhydrosugars with α-diazoesters: synthesis of the tagetitoxin core by photochemical ylide rearrangement

Ionic adsorption on the brucite (0001) surface: A periodic electrostatic embedded cluster method study.

Is cerocene really a Ce(III) compound? All-electron spin-orbit coupled CASPT2 calculations on M(eta(8)-C8H8)2 (M = Th, Pa, Ce)

Is gluconate a good model for isosaccharinate in uranyl(vi) chemistry? A DFT study ⬇️

Metal-metal bonding in molecular actinide compounds: electronic structure of [M2X8](2-) (M = U, Np, Pu; X = Cl, Br, I) complexes and comparison with d-block analogues

Molecular Structures of Two Metal Tetrakis(tetrahydroborates), Zr(BH4)4and U(BH4)4: Equilibrium Conformations and Barriers to Internal Rotation of the Triply Bridging BH4Groups

Mono(arene) Complexes of Thallium(I) Supported by a Weakly Coordinating Anion

Neptunium(vi) chain and neptunium(vi/v) mixed valence cluster complexes

On the paucity of molecular actinide complexes with unsupported metal-metal bonds: a comparative investigation of the electronic structure and metal-metal bonding in U2X6 (X = Cl, F, OH, NH2, CH3) complexes and d-block analogues

Organometallic neptunium(III) complexes

Photoelectron spectroscopy of Ce(η-C5H5)3 – Accessing two ion states on 4f ionization

Planar trimethylenemethane dianion chemistry of lanthanide metallocenes: synthesis, structure, density functional theory analysis, and reactivity of [(C5Me5)2Ln]2[mu-eta3:eta3-C(CH2)(3] Complexes

Polarised covalent thorium(IV)- and uranium(IV)-silicon bonds

Post Hartree-Fock calculations of pnictogen-uranium bonding in EUF (E = N-Bi)

Probing the Nature of Acetylene Bound to the Active Site of a NiNa−Zeolite Y Catalyst by in situ Neutron Scattering

Probing the limits of alkaline earth-transition metal bonding: an experimental and computational study

Probing the reactivity and electronic structure of a uranium(V) terminal oxo complex.

Quantum chemical calculations on a selection of iodine-containing species (IO, OIO, INO3, (IO)2, I2O3, I2O4 and I2O5) of importance in the atmosphere

Quantum chemical studies of the hydration of Sr2+ in vacuum and aqueous solution.

Quantum chemical topology and natural bond orbital analysis of M-O covalency in M(OC6H5)4 (M = Ti, Zr, Hf, Ce, Th, Pa, U, Np)

Recent developments in computational actinide chemistry

Seventeen-Coordinate Actinide Helium Complexes

Small molecule activation by uranium tris(aryloxides): experimental and computational studies of binding of N2, coupling of CO, and deoxygenation insertion of CO2 under ambient conditions

Stable GaX2, InX2 and TlX2 radicals

Structure, reactivity, and density functional theory analysis of the six-electron reductant, [(C5Me5)2U]2(mu-eta6:eta6-C6H6), synthesized via a new mode of (C5Me5)3M reactivity

Synthesis and reactions of β-diketiminate-supported complexes with Mg-Fe or Yb-Fe bonds

Synthesis and spectroscopic and computational characterization of the chalcogenido-substituted analogues of the uranyl ion, [OUE]2+ (E = S, Se).

Synthesis, molecular and electronic structure of U(V)(O)[N(SiMe3)2]3.

Synthesis, molecular and electronic structure, and reactions of a Zn-Hg-Zn bonded complex

Synthesis, structure, and reactivity of uranium(vi) nitrides

Systematic investigation of thorium(IV)- and uranium(IV)-ligand bonding in dithiophosphonate, thioselenophosphinate, and diselenophosphonate complexes.

Tetravalent metal complexation by Keggin and lacunary phosphomolybdate anions

Thallium(I) sandwich, multidecker, and ether complexes stabilized by weakly-coordinating anions: a spectroscopic, structural, and theoretical investigation

The Kubas interaction in M(II) (M = Ti, V, Cr) hydrazine-based hydrogen storage materials: a DFT study.

The Oxidation State of Ce in the Sandwich Molecule Cerocene

The bond-forming reactions of atomic dications with neutral molecules: formation of ArNH+ and ArN+ from collisions of Ar2+ with NH3

The coordination of Sr2+ by hydroxide: a density functional theoretical study ⬇️

The ditungsten decacarbonyl dianion

The importance of second shell effects in the simulation of hydrated Sr²⁺ hydroxide complexes

The reaction chemistry of plutonyl(VI) chloride complexes with triphenyl phosphineoxide and triphenyl phosphinimine

The shortest Th-Th distance from a new type of quadruple bond

The strength of actinide-element bonds from the quantum theory of atoms-in-molecules

Thorium(IV) and Uranium(IV) trans-Calix[2]benzene[2]pyrrolide Alkyl and Alkynyl Complexes: Synthesis, Reactivity, and Electronic Structure

Thorium-ligand multiple bonds via reductive deprotection of a trityl group

Transition metal hydrazide-based hydrogen-storage materials: the first atoms-in-molecules analysis of the Kubas interaction